1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide

C14H10BrN5O — CID 60612707

IUPAC1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H10BrN5O/c15-12-1-3-13(4-2-12)20-10-11(9-18-20)14(21)19(7-5-16)8-6-17/h1-4,9-10H,7-8H2
InChIKeySMKCYOKNTWGPTG-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide

1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide (PubChem CID 60612707) has the molecular formula C14H10BrN5O and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
PubChem CID60612707
Molecular FormulaC14H10BrN5O
Molecular Weight344.17 g/mol
Exact Mass343.01
IUPAC Name1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H10BrN5O/c15-12-1-3-13(4-2-12)20-10-11(9-18-20)14(21)19(7-5-16)8-6-17/h1-4,9-10H,7-8H2
InChIKeySMKCYOKNTWGPTG-UHFFFAOYSA-N
XLogP2.12
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide (CID 60612707) is 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide is N#CCN(CC#N)C(=O)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
The InChIKey is SMKCYOKNTWGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O/c15-12-1-3-13(4-2-12)20-10-11(9-18-20)14(21)19(7-5-16)8-6-17/h1-4,9-10H,7-8H2.
What are the key properties of 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide?
1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide has a molecular weight of 344.17 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N,N-bis(cyanomethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 60612707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).